(4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene

C16H30ClO3P — CID 11209911

IUPAC(4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene
SMILESCCCCC/C=C(/C=C/CCCCl)P(=O)(OCC)OCC
InChIInChI=1S/C16H30ClO3P/c1-4-7-8-10-13-16(14-11-9-12-15-17)21(18,19-5-2)20-6-3/h11,13-14H,4-10,12,15H2,1-3H3/b14-11+,16-13-
InChIKeyKOZRXKRJDOBUPI-YLJYFMQQSA-N
MW336.84 g/mol
LogP6.29
Rot. Bonds13

About (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene

(4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene (PubChem CID 11209911) has the molecular formula C16H30ClO3P and a molecular weight of 336.84 g/mol. Its IUPAC name is (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene.

Molecular Properties

Compound Name(4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene
PubChem CID11209911
Molecular FormulaC16H30ClO3P
Molecular Weight336.84 g/mol
Exact Mass336.16
IUPAC Name(4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene
SMILESCCCCC/C=C(/C=C/CCCCl)P(=O)(OCC)OCC
InChIInChI=1S/C16H30ClO3P/c1-4-7-8-10-13-16(14-11-9-12-15-17)21(18,19-5-2)20-6-3/h11,13-14H,4-10,12,15H2,1-3H3/b14-11+,16-13-
InChIKeyKOZRXKRJDOBUPI-YLJYFMQQSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.84
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene?
The IUPAC name of (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene (CID 11209911) is (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene.
What is the SMILES notation for (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene?
The canonical SMILES for (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene is CCCCC/C=C(/C=C/CCCCl)P(=O)(OCC)OCC.
What is the InChIKey of (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene?
The InChIKey is KOZRXKRJDOBUPI-YLJYFMQQSA-N. The full InChI is InChI=1S/C16H30ClO3P/c1-4-7-8-10-13-16(14-11-9-12-15-17)21(18,19-5-2)20-6-3/h11,13-14H,4-10,12,15H2,1-3H3/b14-11+,16-13-.
What are the key properties of (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene?
(4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene has a molecular weight of 336.84 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-1-chloro-6-diethoxyphosphoryldodeca-4,6-diene is sourced from PubChem (CID 11209911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).